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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
QCISD/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7822 |
0.8176 |
0.1245 |
|
0.8028 |
0.8048 |
0.0597 |
| C2 |
0.5175 |
0.1559 |
0.4514 |
|
-0.5112 |
0.2026 |
0.4399 |
| C3 |
1.6041 |
0.2502 |
-0.3247 |
|
-1.5990 |
0.2650 |
-0.3378 |
| C4 |
2.9304 |
-0.3822 |
-0.0148 |
|
-2.9390 |
-0.3086 |
0.0233 |
| Cl5 |
-2.1009 |
-0.3931 |
-0.1093 |
|
2.0899 |
-0.4528 |
-0.0856 |
| H6 |
-1.1161 |
1.4708 |
0.9284 |
|
1.1568 |
1.5085 |
0.8106 |
| H7 |
-0.7114 |
1.3941 |
-0.7949 |
|
0.7418 |
1.3115 |
-0.9007 |
| H8 |
0.5494 |
-0.4156 |
1.3734 |
|
-0.5527 |
-0.2964 |
1.4027 |
| H9 |
1.5419 |
0.8191 |
-1.2490 |
|
-1.5273 |
0.7604 |
-1.3028 |
| H10 |
2.8920 |
-0.9340 |
0.9245 |
|
-2.9096 |
-0.7884 |
1.0016 |
| H11 |
3.2248 |
-1.0739 |
-0.8069 |
|
-3.2544 |
-1.0508 |
-0.7131 |
| H12 |
3.7153 |
0.3734 |
0.0632 |
|
-3.7045 |
0.4701 |
0.0461 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4946 |
2.4936 |
3.9041 |
1.8054 |
1.0883 |
1.0876 |
2.2032 |
2.6996 |
4.1483 |
4.5279 |
4.5197 |
| C2 |
1.4946 |
|
1.3386 |
2.5158 |
2.7334 |
2.1506 |
2.1440 |
1.0853 |
2.0930 |
2.6552 |
3.2289 |
3.2286 |
| C3 |
2.4936 |
1.3386 |
|
1.5017 |
3.7666 |
3.2342 |
2.6251 |
2.1070 |
1.0871 |
2.1498 |
2.1477 |
2.1500 |
| C4 |
3.9041 |
2.5158 |
1.5017 |
| 5.0322 |
4.5495 |
4.1264 |
2.7563 |
2.2123 |
1.0900 |
1.0921 |
1.0922 |
| Cl5 |
1.8054 |
2.7334 |
3.7666 |
5.0322 |
| 2.3496 |
2.3654 |
3.0370 |
4.0047 |
5.1274 |
5.4142 |
5.8690 |
| H6 |
1.0883 |
2.1506 |
3.2342 |
4.5495 |
2.3496 |
| 1.7719 |
2.5556 |
3.4973 |
4.6743 |
5.3227 |
5.0294 |
| H7 |
1.0876 |
2.1440 |
2.6251 |
4.1264 |
2.3654 |
1.7719 |
| 3.0930 |
2.3694 |
4.6218 |
4.6460 |
4.6232 |
| H8 |
2.2032 |
1.0853 |
2.1070 |
2.7563 |
3.0370 |
2.5556 |
3.0930 |
| 3.0637 |
2.4409 |
3.5136 |
3.5159 |
| H9 |
2.6996 |
2.0930 |
1.0871 |
2.2123 |
4.0047 |
3.4973 |
2.3694 |
3.0637 |
| 3.1016 |
2.5712 |
2.5776 |
| H10 |
4.1483 |
2.6552 |
2.1498 |
1.0900 |
5.1274 |
4.6743 |
4.6218 |
2.4409 |
3.1016 |
| 1.7686 |
1.7688 |
| H11 |
4.5279 |
3.2289 |
2.1477 |
1.0921 |
5.4142 |
5.3227 |
4.6460 |
3.5136 |
2.5712 |
1.7686 |
| 1.7585 |
| H12 |
4.5197 |
3.2286 |
2.1500 |
1.0922 |
5.8690 |
5.0294 |
4.6232 |
3.5159 |
2.5776 |
1.7688 |
1.7585 |
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Maximum atom distance is 5.8690Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.220 |
|
C2 |
C1 |
Cl5 |
111.504 |
|
C2 |
C3 |
C4 |
124.583 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.395 |
|
C2 |
C1 |
H6 |
111.776 |
|
C2 |
C1 |
H7 |
111.285 |
|
C2 |
C3 |
H9 |
118.905 |
|
C3 |
C2 |
H8 |
120.383 |
|
C3 |
C4 |
H10 |
111.096 |
|
C3 |
C4 |
H11 |
110.801 |
|
C3 |
C4 |
H12 |
110.983 |
|
C4 |
C3 |
H9 |
116.512 |
|
Cl5 |
C1 |
H6 |
105.905 |
|
Cl5 |
C1 |
H7 |
107.069 |
|
H6 |
C1 |
H7 |
109.046 |
|
H10 |
C4 |
H11 |
108.290 |
|
H10 |
C4 |
H12 |
108.301 |
|
H11 |
C4 |
H12 |
107.231 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.